70509203
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6
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30
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5
255
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4.5981
5.4641
2.866
8.0622
7.1962
5.4641
5.4641
4.5981
6.3301
4.5981
3.732
6.3301
4.5981
5.4641
6.3301
3.732
2.866
2.866
2
2
7.1962
4.5981
2
3.9875
4.386
6.8671
4.0611
6.8671
4.0611
6.3301
4.269
2.866
1.4631
1.4631
4.2881
4.0611
4.9081
2.31
1.4631
1.69
8.5991
1.25
-4.25
4.25
0.25
-1.25
-0.25
-1.25
0.25
-1.75
-1.75
1.75
-2.75
-2.75
-3.25
0.25
2.75
1.25
3.25
1.75
2.75
-0.25
-4.75
4.75
0.3577
-0.3326
-1.44
-1.44
-3.06
-3.06
0.87
3.06
0.63
1.44
3.06
-4.2131
-5.06
-5.2869
5.2869
5.06
4.2131
-0.06
8
8
8
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
398
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C04A09802320E80000600880220D208000208002020000888000608C80C272284311A823820A5C01508B90780E0AC0E20000008000000004000001000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(E)-4-(3-methoxyphenoxy)-3-(4-methoxyphenyl)but-2-enoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(E)-4-(3-methoxyphenoxy)-3-(4-methoxyphenyl)-2-butenoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(E)-4-(3-methoxyphenoxy)-3-(4-methoxyphenyl)but-2-enoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(E)-4-(3-methoxyphenoxy)-3-(4-methoxyphenyl)but-2-enoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(E)-4-(3-methoxyphenoxy)-3-(4-methoxyphenyl)but-2-enoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C18H18O5/c1-21-15-8-6-13(7-9-15)14(10-18(19)20)12-23-17-5-3-4-16(11-17)22-2/h3-11H,12H2,1-2H3,(H,19,20)/b14-10-
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
COHJQSCZFAKWAR-UVTDQMKNSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
314.115424
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C18H18O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
314.33252
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC=C(C=C1)C(=CC(=O)O)COC2=CC=CC(=C2)OC
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC=C(C=C1)/C(=C\C(=O)O)/COC2=CC=CC(=C2)OC
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
65
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
314.115424
23
0
0
0
1
1
0
0
1
1